Np mrd loader

Showing NP-Card for alpha-Amyrin (NP0026152)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2021-06-19 18:05:12 UTC
Updated at2021-08-20 00:00:08 UTC
NP-MRD IDNP0026152
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Amyrin
Provided ByJEOL DatabaseJEOL Logo
DescriptionAlpha-amyrin is also known as α-amyrine or viminalol. alpha-Amyrin is found in Acalypha wilkesiana, Acer triflorum, Achillea millefolium, Aconitum septentrionale, Adenia cissampeloides, Adhatoda vasica , Aesculus hippocastanum, Ajuga chamaepitys, Albizia lebbeck , Aleurites moluccanus, Alibertia edulis, Alibertia macrophylla, Alstonia scholaris, Anadenanthera colubrina, Anchietea pyrifolia, Apocynum androsaemifolium, Arabidopsis thaliana, Aralia leschenaultii, Arbutus unedo, Ardisia elliptica, Arisaema flavum, Arnica lanceolata, Artemisia annua, Artemisia apiacea, Artemisia argyi, Artemisia douglasiana, Artemisia eriopoda, Artemisia feddei, Artemisia giraldii, Artemisia igniaria, Artemisia mongolica, Artemisia phaeolepis, Artemisia roxburghiana, Asclepias speciosa, Asclepias syriaca, Aster poliothamnus, Aster tongolensis, Austroderia toetoe, Baccharoides anthelmintica, Bejaranoa semistriata, Boswellia neglecta, Boswellia sacra, Boswellia serrata, Bothriocline amplifolia, Brachylaena ramiflora, Bryonia dioica, Bursera graveolens, Bursera penicillata, Bursera simaruba, Cajanus cajan, Calendula officinalis, Calophyllum verticillatum, Calotropis procera, Camellia japonica, Camellia oleifera, Canarium album, Canarium strictum, Canarium zeylanicum, Carissa carandas , Cassia javanica, Catharanthus roseus , Cecropia pachystachya, Centaurea africana, Centaurea aspera, Centaurea benedicta, Centaurea cuneifolia, Centaurea iberica, Centaurea ptosimopappoides, Centrapalus pauciflorus, Chenopodium quinoa, Chrysolaena platensis, Chrysolaena propinqua, Chuquiraga ulicina, Cicer arietinum, Citrullus colocynthis, Citrus aurantium, Citrus trifoliata, Commiphora kataf, Convolvulus arvensis, Costus tonkinensis, Craibiodendron yunnanense, Crepis capillaris, Crotone hieronymi, Cuscuta reflexa, Cyanthillium cinereum, Cynara cardunculus, Cyphostemma juttae, Decalepsis hamiltonii, Dichrostachys cinerea, Diospyros mollis, Diospyros wallichii, Dorstenia bahiensis, Inula cappa , Echinops ritro, Eclipta alba, Eclipta prostrata, Ehretia monopyrena, Elaeagnus angustifolia, Eremanthus veadeiroensis, Erica andevalensis, Erigeron canadensis, Tabernaemontana divaricata, Erythroxylum rimosum, Eschenbachia blinii, Euphorbia aphylla, Euphorbia bivonae, Euphorbia characias, Euphorbia cyparissias, Euphorbia esula, Euphorbia nicaeensis, Euphorbia piscatoria, Euphorbia pseudocactus, Euphorbia trigona, Ferula marmarica, Ficus cordata, Ficus pandurata, Ficus pumila, Ficus sarmentosa, Ficus septica, Ficus virens, Moghania macrophylla, Gaillardia aristata, Gentiana lutea, Gentiana macrophylla, Gerbera jamesonii, Gladiolus italicus, Guilandina bonduc, Gustavia longifolia, Gynura japonica, Haldina cordifolia, Helianthus annuus, Helianthus radula, Helminthotheca comosa, Hieracium gymnocephalum, Hippophae rhamnoides, Hololepis pedunculata, Hoslundia opposita, Hoya australis, Hoya naumannii, Mesosphaerum suaveolens, Ilex aquifolium, Ilex latifolia, Inula japonica, Iris germanica, Isodon rubescens, Ixeridium gracile, Ixeris chinensis, Ixeris japonica, Ixora coccinea, Jasminum azoricum, Kalanchoe pinnata, Khaya senegalensis, Kielmeyera pumila, Lactuca sativa, Lactuca tatarica, Lantana camara, Lantana strigocamara, Leontodon filii, Licania pyrifolia, Ligularia veitchiana, Linum scabrellum, Liriodendron tulipifera, Malva parviflora , Mangifera indica, Marsdenia oreophila, Marsdenia tinctoria, Maytenus salicifolia, Melastoma malabathricum, Mikania micrantha, Mirabilis jalapa, Mitchella repens, Fleroya stipulosa, Moringa oleifera , Moringa peregrina , Moringa stenopetala , Morus alba, Morus cathayana, Nassauvia lagascae, Nerium oleander, Nierembergia hippomanica, Odontadenia macrantha, Opuntia ficus-indica, Oryza coarctata, Otanthus maritimus, Pachylaena atriplicifolia, Packera hartiana, Papaver rhoeas, Parahancornia fasciculata, Parkinsonia aculeata, Patrinia rupestris, Pavetta indica, Pelargonium hortorum, Pergularia daemia, Pergularia tomentosa, Periploca calophylla, Periploca laevigata, Cryptolepis nigrescens, Phytolacca americana, Picris hieracioides, Plectranthus ornatus, Pleurostylia opposita, Pluchea carolinensis, Plumbago zeylanica , Plumeria obtusa, Populus tremuloides, Pouteria caimito, Pouteria torta, Protium heptaphyllum, Protium heptaphylum, Protium kleinii, Psorospermum androsaemifolium, Pulicaria incisa, Rhizophora mucronata, Rhododendron ferrugineum, Rhododendron formosanum, Rubus idaeus, Salvia amplexicaulis, Salvia caespitosa, Salvia cyanescens, Salvia farinacea, Salvia glutinosa, Salvia lanata, Salvia montbretii, Salvia multicaulis, Salvia nemorosa, Salvia pomifera, Salvia rosmarinus, Salvia sclarea, Salvia tomentosa, Salvia verticillata, Sambucus chinensis, Sambucus nigra, Sapium ellipticum, Sapium haematospermum, Sarracenia flava, Saussurea medusa, Saussurea pricei, Saussurea superba, Scapholeberis mucronata, Semialarium mexicanum, Senecio racemosus, Senecio superandinus, Senna italica, Senna petersiana, Senna siamea, Senna villosa, Sesamum indicum, Shorea robusta, Sideritis canariensis, Sideritis candicans, Sideritis dendro-chahorra, Sideritis lotsyi, Sideritis taurica, Sinacalia tangutica, Siphoneugena densiflora, Smyrnium olusatrum, Solidago chilensis, Sonchus asper, Sorbus aucuparia, Sorbus decora, Sorghum bicolor, Stereocaulon azoreum, Stizolophus coronopifolius, Streptocaulon juventas, Strychnos spinosa, Swertia corymbosa, Symphoricarpos albus, Symphyotrichum subulatum, Tabebuia rosea, Tabernaemontana catharinensis, Tabernaemontana glandulosa, Tabernaemontana laeta, Tabernaemontana markgrafiana, Tabernaemontana ventricosa, Tanacetum argenteum, Tanacetum densum, Tanacetum vulgare, Taraxacum japonicum, Taraxacum officinale, Tecoma stans, Terminalia brasiliensis, Teucrium chamaedrys, Teucrium divaricatum, Teucrium heterophyllum, Tevenotica persica, Tilia tomentosa, Toona ciliata, Tovomita brasiliensis, Trattinnickia aspera, Trichodesma indicum, Tripterygium wilfordii, Vaccinium myrtillus, Vaccinium uliginosum, Vernonanthura squamulosa, Vernonia incana, Viburnum furcatum, Viburnum jucundum, Viburnum opulus, Viburnum wrightii, Pentanema indicum, Vitis vinifera, Volkameria inermis and Zea mays. It was first documented in 2020 (PMID: 34306805). Based on a literature review a significant number of articles have been published on Alpha-amyrin (PMID: 33808384) (PMID: 34365946) (PMID: 34273756) (PMID: 34243603) (PMID: 34201790) (PMID: 34096170).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0026152 (alpha-Amyrin)


  Mrv1652306192120053D          

 81 85  0  0  0  0            999 V2000
    1.3537   -0.1829   -4.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    1.2962   -4.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2264    1.9350   -5.5581 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4275    1.1995   -6.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    3.3973   -5.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4363    4.2009   -4.8015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8012    3.6375   -3.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5269    4.4177   -3.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    3.8857   -2.3014 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1302    3.4131   -0.9763 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6343    1.9330   -0.9627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9038    1.0403   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.5338   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    0.6881   -2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.0085   -1.1776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9757    0.2207    0.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7459   -0.3654    1.4372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1692    0.2259    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -1.9055    1.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3390   -2.6530    2.5057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4235   -2.3758    3.6940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9292   -3.0718    4.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -0.8623    4.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4985   -0.2758    4.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.7510    5.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -0.1188    2.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5254    1.3844    2.8564 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2627    1.9092    1.6538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4209    1.6926    0.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5926    2.7194    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    2.1107   -3.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5291   -0.2884   -5.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -0.7612   -4.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -0.6630   -3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    1.3181   -3.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    1.9063   -6.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    1.0824   -5.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    1.7503   -7.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.2080   -6.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    3.4619   -4.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    3.8480   -6.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    5.2398   -4.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    4.2340   -5.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    5.4888   -3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    4.0799   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    4.3031   -4.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    3.3964   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    4.9581   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    3.5606   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    4.1115   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    1.1750    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    1.2899   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -0.0255   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    0.4411   -3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -1.0639   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    0.3621   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.4163    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    1.1299    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   -0.4718    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    0.4672    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -2.1195    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -2.3339    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -3.7308    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -2.4280    2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -2.8077    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -4.0157    4.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    0.8100    4.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -0.6907    5.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -0.4965    4.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -1.3916    5.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -1.0557    4.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.2687    5.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -0.5782    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    1.5589    3.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    1.9760    3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    2.9738    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    1.4034    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    2.5271    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    2.7349   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    3.7389    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    2.0195   -4.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
 31  7  1  0  0  0  0
 31  2  1  0  0  0  0
  7  6  1  0  0  0  0
 17 16  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 31  1  0  0  0  0
 11 10  1  0  0  0  0
 21 23  1  0  0  0  0
 23 26  1  0  0  0  0
 17 19  1  0  0  0  0
  3  4  1  0  0  0  0
 10  9  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  0  0  0  0
 29 30  1  6  0  0  0
 16 29  1  0  0  0  0
 17 18  1  1  0  0  0
  6  5  1  0  0  0  0
 23 24  1  1  0  0  0
  5  3  1  0  0  0  0
 23 25  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  0  0  0  0
 16 15  1  0  0  0  0
 21 22  1  0  0  0  0
 29 11  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  2  0  0  0  0
 31 81  1  6  0  0  0
 14 15  1  0  0  0  0
 16 57  1  6  0  0  0
 17 26  1  0  0  0  0
 26 73  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  3 36  1  6  0  0  0
  2 35  1  1  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 21 65  1  6  0  0  0
 22 66  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
M  END
Download

3D MOL for NP0026152 (alpha-Amyrin)

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    1.3537   -0.1829   -4.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    1.2962   -4.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2264    1.9350   -5.5581 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4275    1.1995   -6.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    3.3973   -5.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    4.2009   -4.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    3.6375   -3.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5269    4.4177   -3.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    3.8857   -2.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    3.4131   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    1.9330   -0.9627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9038    1.0403   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.5338   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    0.6881   -2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.0085   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757    0.2207    0.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7459   -0.3654    1.4372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1692    0.2259    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -1.9055    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -2.6530    2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -2.3758    3.6940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9292   -3.0718    4.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -0.8623    4.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4985   -0.2758    4.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.7510    5.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -0.1188    2.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5254    1.3844    2.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    1.9092    1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    1.6926    0.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5926    2.7194    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    2.1107   -3.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5291   -0.2884   -5.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -0.7612   -4.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -0.6630   -3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    1.3181   -3.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    1.9063   -6.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    1.0824   -5.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    1.7503   -7.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.2080   -6.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    3.4619   -4.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    3.8480   -6.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    5.2398   -4.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    4.2340   -5.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    5.4888   -3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    4.0799   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    4.3031   -4.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    3.3964   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    4.9581   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    3.5606   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    4.1115   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    1.1750    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    1.2899   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -0.0255   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    0.4411   -3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -1.0639   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    0.3621   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.4163    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    1.1299    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   -0.4718    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    0.4672    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -2.1195    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -2.3339    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -3.7308    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -2.4280    2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -2.8077    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -4.0157    4.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    0.8100    4.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -0.6907    5.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -0.4965    4.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -1.3916    5.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -1.0557    4.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.2687    5.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -0.5782    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    1.5589    3.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    1.9760    3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    2.9738    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    1.4034    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    2.5271    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    2.7349   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    3.7389    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    2.0195   -4.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
 31  7  1  0
 31  2  1  0
  7  6  1  0
 17 16  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 31  1  0
 11 10  1  0
 21 23  1  0
 23 26  1  0
 17 19  1  0
  3  4  1  0
 10  9  1  0
  7  8  1  1
  9  7  1  0
 29 30  1  6
 16 29  1  0
 17 18  1  1
  6  5  1  0
 23 24  1  1
  5  3  1  0
 23 25  1  0
  3  2  1  0
 11 12  1  1
 13 11  1  0
 16 15  1  0
 21 22  1  0
 29 11  1  0
  2  1  1  0
 13 14  2  0
 31 81  1  6
 14 15  1  0
 16 57  1  6
 17 26  1  0
 26 73  1  6
 19 20  1  0
 20 21  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  6 42  1  0
  6 43  1  0
  5 40  1  0
  5 41  1  0
  3 36  1  6
  2 35  1  1
 10 49  1  0
 10 50  1  0
  9 47  1  0
  9 48  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 19 61  1  0
 19 62  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 21 65  1  6
 22 66  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 20 63  1  0
 20 64  1  0
M  END
Download

3D SDF for NP0026152 (alpha-Amyrin)


  Mrv1652306192120053D          

 81 85  0  0  0  0            999 V2000
    1.3537   -0.1829   -4.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    1.2962   -4.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2264    1.9350   -5.5581 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4275    1.1995   -6.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    3.3973   -5.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4363    4.2009   -4.8015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8012    3.6375   -3.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5269    4.4177   -3.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    3.8857   -2.3014 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1302    3.4131   -0.9763 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6343    1.9330   -0.9627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9038    1.0403   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.5338   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    0.6881   -2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.0085   -1.1776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9757    0.2207    0.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7459   -0.3654    1.4372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1692    0.2259    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -1.9055    1.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3390   -2.6530    2.5057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4235   -2.3758    3.6940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9292   -3.0718    4.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -0.8623    4.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4985   -0.2758    4.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.7510    5.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -0.1188    2.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5254    1.3844    2.8564 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2627    1.9092    1.6538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4209    1.6926    0.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5926    2.7194    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    2.1107   -3.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5291   -0.2884   -5.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -0.7612   -4.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -0.6630   -3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    1.3181   -3.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    1.9063   -6.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    1.0824   -5.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    1.7503   -7.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.2080   -6.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    3.4619   -4.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    3.8480   -6.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    5.2398   -4.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    4.2340   -5.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    5.4888   -3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    4.0799   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    4.3031   -4.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    3.3964   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    4.9581   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    3.5606   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    4.1115   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    1.1750    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    1.2899   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -0.0255   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    0.4411   -3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -1.0639   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    0.3621   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.4163    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    1.1299    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   -0.4718    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    0.4672    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -2.1195    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -2.3339    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -3.7308    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -2.4280    2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -2.8077    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -4.0157    4.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    0.8100    4.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -0.6907    5.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -0.4965    4.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -1.3916    5.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -1.0557    4.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.2687    5.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -0.5782    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    1.5589    3.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    1.9760    3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    2.9738    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    1.4034    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    2.5271    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    2.7349   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    3.7389    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    2.0195   -4.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
 31  7  1  0  0  0  0
 31  2  1  0  0  0  0
  7  6  1  0  0  0  0
 17 16  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 31  1  0  0  0  0
 11 10  1  0  0  0  0
 21 23  1  0  0  0  0
 23 26  1  0  0  0  0
 17 19  1  0  0  0  0
  3  4  1  0  0  0  0
 10  9  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  0  0  0  0
 29 30  1  6  0  0  0
 16 29  1  0  0  0  0
 17 18  1  1  0  0  0
  6  5  1  0  0  0  0
 23 24  1  1  0  0  0
  5  3  1  0  0  0  0
 23 25  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  0  0  0  0
 16 15  1  0  0  0  0
 21 22  1  0  0  0  0
 29 11  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  2  0  0  0  0
 31 81  1  6  0  0  0
 14 15  1  0  0  0  0
 16 57  1  6  0  0  0
 17 26  1  0  0  0  0
 26 73  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  3 36  1  6  0  0  0
  2 35  1  1  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 21 65  1  6  0  0  0
 22 66  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]4([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
FSLPMRQHCOLESF-SFMCKYFRSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
53.856074101853444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
7.3901128106666665

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433291560097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782716127

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.98080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-amyrin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0026152 (alpha-Amyrin)

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    1.3537   -0.1829   -4.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    1.2962   -4.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2264    1.9350   -5.5581 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4275    1.1995   -6.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    3.3973   -5.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    4.2009   -4.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    3.6375   -3.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5269    4.4177   -3.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    3.8857   -2.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    3.4131   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    1.9330   -0.9627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9038    1.0403   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.5338   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    0.6881   -2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.0085   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757    0.2207    0.1677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7459   -0.3654    1.4372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1692    0.2259    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -1.9055    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -2.6530    2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -2.3758    3.6940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9292   -3.0718    4.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -0.8623    4.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4985   -0.2758    4.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.7510    5.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -0.1188    2.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5254    1.3844    2.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    1.9092    1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    1.6926    0.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5926    2.7194    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    2.1107   -3.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5291   -0.2884   -5.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -0.7612   -4.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -0.6630   -3.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    1.3181   -3.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    1.9063   -6.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    1.0824   -5.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    1.7503   -7.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.2080   -6.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    3.4619   -4.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    3.8480   -6.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    5.2398   -4.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    4.2340   -5.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    5.4888   -3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    4.0799   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    4.3031   -4.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    3.3964   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    4.9581   -2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    3.5606   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    4.1115   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    1.1750    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    1.2899   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -0.0255   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    0.4411   -3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -1.0639   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    0.3621   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.4163    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    1.1299    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608   -0.4718    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    0.4672    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -2.1195    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -2.3339    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -3.7308    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -2.4280    2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -2.8077    3.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -4.0157    4.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    0.8100    4.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -0.6907    5.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -0.4965    4.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -1.3916    5.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -1.0557    4.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.2687    5.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -0.5782    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    1.5589    3.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    1.9760    3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    2.9738    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    1.4034    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    2.5271    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    2.7349   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    3.7389    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    2.0195   -4.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
 31  7  1  0
 31  2  1  0
  7  6  1  0
 17 16  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 31  1  0
 11 10  1  0
 21 23  1  0
 23 26  1  0
 17 19  1  0
  3  4  1  0
 10  9  1  0
  7  8  1  1
  9  7  1  0
 29 30  1  6
 16 29  1  0
 17 18  1  1
  6  5  1  0
 23 24  1  1
  5  3  1  0
 23 25  1  0
  3  2  1  0
 11 12  1  1
 13 11  1  0
 16 15  1  0
 21 22  1  0
 29 11  1  0
  2  1  1  0
 13 14  2  0
 31 81  1  6
 14 15  1  0
 16 57  1  6
 17 26  1  0
 26 73  1  6
 19 20  1  0
 20 21  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  6 42  1  0
  6 43  1  0
  5 40  1  0
  5 41  1  0
  3 36  1  6
  2 35  1  1
 10 49  1  0
 10 50  1  0
  9 47  1  0
  9 48  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 19 61  1  0
 19 62  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 21 65  1  6
 22 66  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 20 63  1  0
 20 64  1  0
M  END
Download

PDB for NP0026152 (alpha-Amyrin)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.354  -0.183  -4.444  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.721   1.296  -4.237  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.226   1.935  -5.558  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.428   1.200  -6.165  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.615   3.397  -5.322  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.436   4.201  -4.801  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.801   3.638  -3.508  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.527   4.418  -3.318  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.737   3.886  -2.301  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.130   3.413  -0.976  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.634   1.933  -0.963  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.904   1.040  -0.809  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.018   1.534  -2.308  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.068   0.688  -2.352  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.707   0.009  -1.178  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.976   0.221   0.168  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.746  -0.365   1.437  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.169   0.226   1.603  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.902  -1.906   1.248  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.339  -2.653   2.506  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.424  -2.376   3.694  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.929  -3.072   4.833  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.246  -0.862   4.014  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.498  -0.276   4.695  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.101  -0.751   5.060  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.829  -0.119   2.692  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.525   1.384   2.856  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.263   1.909   1.654  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.421   1.693   0.274  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.593   2.719   0.189  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.519   2.111  -3.634  0.00  0.00           C+0
HETATM   32  H   UNK     0       0.529  -0.288  -5.157  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.203  -0.761  -4.818  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.063  -0.663  -3.506  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.563   1.318  -3.541  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.414   1.906  -6.297  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.233   1.082  -5.432  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.829   1.750  -7.023  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.147   0.208  -6.532  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.459   3.462  -4.625  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.957   3.848  -6.262  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.754   5.240  -4.644  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.678   4.234  -5.596  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.335   5.489  -3.188  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.104   4.080  -2.455  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.177   4.303  -4.194  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.705   3.396  -2.449  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.957   4.958  -2.217  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.875   3.561  -0.183  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.327   4.112  -0.739  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.405   1.175   0.152  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.672   1.290  -1.542  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.690  -0.026  -0.933  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.515   0.441  -3.313  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.751  -1.064  -1.400  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.740   0.362  -1.139  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.083  -0.416   0.106  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.191   1.130   2.213  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.861  -0.472   2.080  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.643   0.467   0.650  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.624  -2.119   0.451  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.945  -2.334   0.919  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.338  -3.731   2.297  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.379  -2.428   2.766  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.438  -2.808   3.473  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.977  -4.016   4.604  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.423   0.810   4.811  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.630  -0.691   5.702  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.419  -0.497   4.155  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.289  -1.392   5.930  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.860  -1.056   4.631  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.008   0.269   5.443  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.140  -0.578   2.431  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.095   1.559   3.741  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.432   1.976   3.008  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.478   2.974   1.809  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.229   1.403   1.695  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.374   2.527   0.920  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.074   2.735  -0.792  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.263   3.739   0.409  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.287   2.019  -4.381  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2   31    3    1   35                                             
CONECT    3    4    5    2   36                                             
CONECT    4    3   37   38   39                                             
CONECT    5    6    3   40   41                                             
CONECT    6    7    5   42   43                                             
CONECT    7   31    6    8    9                                             
CONECT    8    7   44   45   46                                             
CONECT    9   10    7   47   48                                             
CONECT   10   11    9   49   50                                             
CONECT   11   10   12   13   29                                             
CONECT   12   11   51   52   53                                             
CONECT   13   31   11   14                                                  
CONECT   14   13   15   54                                                  
CONECT   15   16   14   55   56                                             
CONECT   16   17   29   15   57                                             
CONECT   17   16   19   18   26                                             
CONECT   18   17   58   59   60                                             
CONECT   19   17   20   61   62                                             
CONECT   20   19   21   63   64                                             
CONECT   21   23   22   20   65                                             
CONECT   22   21   66                                                       
CONECT   23   21   26   24   25                                             
CONECT   24   23   67   68   69                                             
CONECT   25   23   70   71   72                                             
CONECT   26   27   23   17   73                                             
CONECT   27   26   28   74   75                                             
CONECT   28   27   29   76   77                                             
CONECT   29   28   30   16   11                                             
CONECT   30   29   78   79   80                                             
CONECT   31    7    2   13   81                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END
Download

3D PDB for NP0026152 (alpha-Amyrin)

Download
SMILES for NP0026152 (alpha-Amyrin)
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]4([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]
Download
INCHI for NP0026152 (alpha-Amyrin)
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1
Download
View in JSmolView DFT Assignments3D Conformers
Synonyms
ValueSource
4,4,6a,6b,8a,11,12,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-olChEBI
5alpha-Urs-12-en-3beta-olChEBI
alpha-AmyrenolChEBI
alpha-AmyrineChEBI
Urs-12-ene-3beta-olChEBI
ViminalolChEBI
5a-Urs-12-en-3b-olGenerator
5Α-urs-12-en-3β-olGenerator
a-AmyrenolGenerator
Α-amyrenolGenerator
a-AmyrineGenerator
Α-amyrineGenerator
Urs-12-ene-3b-olGenerator
Urs-12-ene-3β-olGenerator
a-AmyrinGenerator
Α-amyrinGenerator
Urs-12-en-3beta-olPhytoBank
Urs-12-en-3β-olPhytoBank
(3beta)-Urs-12-en-3-olPhytoBank
(3β)-Urs-12-en-3-olPhytoBank
3beta-Hydroxyurs-12-enePhytoBank
3β-Hydroxyurs-12-enePhytoBank
alpha-AmirinPhytoBank
α-AmirinPhytoBank
alpha-AmyrinPhytoBank
Chemical FormulaC30H50O
Average Mass426.7290 Da
Monoisotopic Mass426.38617 Da
IUPAC Name(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol
Traditional Nameα-amyrin
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]4([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1
InChI KeyFSLPMRQHCOLESF-SFMCKYFRSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 100 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 125 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 175 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 225 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 250 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, chcl3, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acalypha wilkesianaLOTUS Database
Acer triflorumLOTUS Database
Achillea alexandri-regis Bornm.& RudskiKNApSAcK Database
Achillea millefoliumLOTUS Database
Aconitum septentrionaleLOTUS Database
Adenia cissampeloidesLOTUS Database
Adhatoda vasicaPlant
Aesculus hippocastanumLOTUS Database
Ajania fruticulosaKNApSAcK Database
Ajuga chamaepitysLOTUS Database
Albizia lebbeckPlant
Aleurites moluccanusLOTUS Database
Alibertia edulisLOTUS Database
Alibertia macrophyllaLOTUS Database
Alstonia booneiKNApSAcK Database
Alstonia scholarisLOTUS Database
Anadenanthera colubrinaLOTUS Database
Anchietea pyrifoliaLOTUS Database
Angelica archangelicaKNApSAcK Database
Apocynum androsaemifoliumLOTUS Database
Arabidopsis thalianaLOTUS Database
Aralia leschenaultiiLOTUS Database
Arbutus unedoLOTUS Database
Ardisia ellipticaLOTUS Database
Ardisia solanaceaKNApSAcK Database
Arisaema flavumLOTUS Database
Arnica lanceolataLOTUS Database
Artemisia annuaLOTUS Database
Artemisia apiaceaLOTUS Database
Artemisia argyiLOTUS Database
Artemisia douglasianaLOTUS Database
Artemisia eriopodaLOTUS Database
Artemisia feddeiLOTUS Database
Artemisia giraldiiLOTUS Database
Artemisia igniariaLOTUS Database
Artemisia mongolicaLOTUS Database
Artemisia phaeolepisLOTUS Database
Artemisia roxburghianaLOTUS Database
Artemisia vulgarisKNApSAcK Database
Asclepias speciosaLOTUS Database
Asclepias syriacaLOTUS Database
Aster poliothamnusLOTUS Database
Aster tongolensisLOTUS Database
Austroderia toetoeLOTUS Database
Baccharoides anthelminticaLOTUS Database
Balanophora elongataKNApSAcK Database
Bejaranoa semistriataLOTUS Database
Boswellia neglectaLOTUS Database
Boswellia sacraLOTUS Database
Boswellia serrataLOTUS Database
Bothriocline amplifoliaLOTUS Database
Brachylaena ramifloraLOTUS Database
Bryonia dioicaLOTUS Database
Buddleja madagascariensisKNApSAcK Database
Bursera graveolensLOTUS Database
Bursera penicillataLOTUS Database
Bursera simarubaLOTUS Database
Cajanus cajanLOTUS Database
Calendula officinalisLOTUS Database
Calophyllum verticillatumLOTUS Database
Calotropis giganteaKNApSAcK Database
Calotropis proceraLOTUS Database
Camellia japonicaLOTUS Database
Camellia oleiferaLOTUS Database
Canarium albumLOTUS Database
Canarium strictumLOTUS Database
Canarium zeylanicumLOTUS Database
Carissa carandasPlant
Cassia javanicaLOTUS Database
Catharanthus roseusPlant
Cecropia pachystachyaLOTUS Database
Centaurea africanaLOTUS Database
Centaurea asperaLOTUS Database
Centaurea benedictaLOTUS Database
Centaurea cineraria L.KNApSAcK Database
Centaurea cuneifoliaLOTUS Database
Centaurea ibericaLOTUS Database
Centaurea ptosimopappoidesLOTUS Database
Centrapalus pauciflorusLOTUS Database
Chenopodium quinoaLOTUS Database
Chiococca albaKNApSAcK Database
Chrysolaena platensisLOTUS Database
Chrysolaena propinquaLOTUS Database
Chuquiraga ulicinaLOTUS Database
Cicer arietinumLOTUS Database
Citrullus colocynthisLOTUS Database
Citrus aurantiumLOTUS Database
Citrus trifoliataLOTUS Database
Commiphora katafLOTUS Database
Convolvulus arvensisLOTUS Database
Cornus officinalisKNApSAcK Database
Costus tonkinensisLOTUS Database
Craibiodendron yunnanenseLOTUS Database
Crepis capillaris (L.) Wallr.LOTUS Database
Croton zambesicusKNApSAcK Database
Crotone hieronymi-
Cuscuta reflexaLOTUS Database
Cyanthillium cinereumLOTUS Database
Cynara cardunculusLOTUS Database
Cyphostemma juttaeLOTUS Database
Decalepsis hamiltonii-
Dichrostachys cinereaLOTUS Database
Dictamnus hispanicusKNApSAcK Database
Diospyros cordifoliaKNApSAcK Database
Diospyros corniiKNApSAcK Database
Diospyros ebenumKNApSAcK Database
Diospyros kakiKNApSAcK Database
Diospyros kirkiiKNApSAcK Database
Diospyros mafiensisKNApSAcK Database
Diospyros maingayiKNApSAcK Database
Diospyros melanoxylonKNApSAcK Database
Diospyros mespiliformisKNApSAcK Database
Diospyros mollisLOTUS Database
Diospyros montanaKNApSAcK Database
Diospyros natalensisKNApSAcK Database
Diospyros sylvaticaKNApSAcK Database
Diospyros wallichiiLOTUS Database
Dorstenia bahiensisLOTUS Database
Duhaldea cappaPlant
Duranta plumieriKNApSAcK Database
Echinops ritroLOTUS Database
Eclipta albaLOTUS Database
Eclipta prostrataLOTUS Database
Ehretia buxifoliaKNApSAcK Database
Ehretia monopyrenaLOTUS Database
Elaeagnus angustifoliaLOTUS Database
Enkianthus cernuusKNApSAcK Database
Epigaea asiaticaKNApSAcK Database
Eremanthus veadeiroensisLOTUS Database
Erica andevalensisLOTUS Database
Erigeron canadensisLOTUS Database
Eriolaena hookerianaKNApSAcK Database
Ervatamia coronariaLOTUS Database
Erythroxylum cocaKNApSAcK Database
Erythroxylum rimosumPlant
Eschenbachia bliniiLOTUS Database
Eupatorium macrocephalum Lee.KNApSAcK Database
Euphorbia aphyllaLOTUS Database
Euphorbia bivonaeLOTUS Database
Euphorbia characiasLOTUS Database
Euphorbia cyparissiasLOTUS Database
Euphorbia esulaLOTUS Database
Euphorbia hirtaKNApSAcK Database
Euphorbia nicaeensisLOTUS Database
Euphorbia piscatoriaLOTUS Database
Euphorbia pseudocactusLOTUS Database
Euphorbia trigonaLOTUS Database
Ferula marmaricaLOTUS Database
Ficus cordataLOTUS Database
Ficus pandurataLOTUS Database
Ficus pumilaLOTUS Database
Ficus sarmentosaLOTUS Database
Ficus septicaLOTUS Database
Ficus variegataKNApSAcK Database
Ficus virensLOTUS Database
Flemingia macrophylla-
Gaillardia aristataLOTUS Database
Gentiana luteaJEOL database
    • Toriumi, Y., et al, Chem. Pharm. Bull. 51, 89 (2003)
Gentiana macrophyllaLOTUS Database
Gentiana scabraKNApSAcK Database
Gentiana stramineaKNApSAcK Database
Gerbera jamesoniiLOTUS Database
Gladiolus italicusLOTUS Database
Glycine maxKNApSAcK Database
Gonocaryum calleryanumKNApSAcK Database
Guilandina bonducLOTUS Database
Gustavia longifoliaLOTUS Database
Gynura japonicaLOTUS Database
Haldina cordifoliaLOTUS Database
Helianthus annuusLOTUS Database
Helianthus radulaLOTUS Database
Helminthotheca comosaLOTUS Database
Hemidesmus indicusKNApSAcK Database
Hieracium gymnocephalumLOTUS Database
Hippophae rhamnoidesLOTUS Database
Hololepis pedunculataLOTUS Database
Hoslundia oppositaLOTUS Database
Hoya australisLOTUS Database
Hoya naumanniiLOTUS Database
Humulus lupulusKNApSAcK Database
Hyptis suaveolensLOTUS Database
Ilex aquifoliumLOTUS Database
Ilex asprellaKNApSAcK Database
Ilex latifoliaLOTUS Database
Ilex pubescensKNApSAcK Database
Inula cappaKNApSAcK Database
Inula japonicaLOTUS Database
Iris germanicaLOTUS Database
Iris germanica L.KNApSAcK Database
Isodon rubescensLOTUS Database
Ixeridium gracileLOTUS Database
Ixeris chinensisLOTUS Database
Ixeris japonicaLOTUS Database
Ixora coccineaLOTUS Database
Jasminum azoricum L.LOTUS Database
Kalanchoe pinnataLOTUS Database
Khaya senegalensisLOTUS Database
Kielmeyera pumilaLOTUS Database
Lactuca sativaLOTUS Database
Lactuca tataricaLOTUS Database
Lantana camaraLOTUS Database
Lantana strigocamaraLOTUS Database
Lavandula canariensisKNApSAcK Database
Leontodon filiiLOTUS Database
Leucothoe grayana Max.KNApSAcK Database
Licania pyrifoliaLOTUS Database
Ligularia veitchianaLOTUS Database
Linum scabrellumPlant
Liriodendron tulipiferaLOTUS Database
Malva parvifloraPlant
Mangifera indicaLOTUS Database
Marsdenia oreophilaLOTUS Database
Marsdenia tinctoriaLOTUS Database
Marsypianthes chamaedrysKNApSAcK Database
Maytenus salicifoliaLOTUS Database
Melastoma malabathricumLOTUS Database
Mikania micranthaLOTUS Database
Mirabilis jalapaLOTUS Database
Mitchella repensLOTUS Database
Mitragyna stipulosaLOTUS Database
Moringa oleiferaPlant
Moringa peregrinaPlant
Moringa stenopetalaPlant
Morus albaLOTUS Database
Morus cathayanaLOTUS Database
Nassauvia lagascaeLOTUS Database
Nerium oleanderLOTUS Database
Nierembergia hippomanicaLOTUS Database
Ocimum basilicumKNApSAcK Database
Odontadenia macranthaLOTUS Database
Olea europaeaKNApSAcK Database
Opuntia ficus-indicaLOTUS Database
Oryza coarctataLOTUS Database
Otanthus maritimusLOTUS Database
Pachylaena atriplicifoliaLOTUS Database
Packera hartianaLOTUS Database
Papaver rhoeasLOTUS Database
Parahancornia fasciculataLOTUS Database
Parkinsonia aculeataLOTUS Database
Patrinia rupestrisLOTUS Database
Pavetta indicaLOTUS Database
Pelargonium hortorumLOTUS Database
Pergularia daemiaLOTUS Database
Pergularia tomentosaLOTUS Database
Periploca calophyllaLOTUS Database
Periploca laevigataLOTUS Database
Periploca nigrescensLOTUS Database
Phytolacca americanaLOTUS Database
Picris hieracioidesLOTUS Database
Pieris japonica D.Don.KNApSAcK Database
Plectranthus ornatusLOTUS Database
Pleurostylia oppositaLOTUS Database
Pluchea carolinensisLOTUS Database
Plumbago zeylanicaPlant
Plumeria obtusaLOTUS Database
Populus tremula L.KNApSAcK Database
Populus tremuloidesLOTUS Database
Pouteria caimitoLOTUS Database
Pouteria tortaLOTUS Database
Protium heptaphyllumLOTUS Database
Protium heptaphylum-
Protium kleiniiLOTUS Database
Prunus aviumKNApSAcK Database
Psorospermum androsaemifoliumLOTUS Database
Psychotria adenophyllaKNApSAcK Database
Pulicaria incisaLOTUS Database
Rhizophora mucronataLOTUS Database
Rhododendron ferrugineumLOTUS Database
Rhododendron formosanumLOTUS Database
Rubus idaeusLOTUS Database
Salvia amplexicaulisLOTUS Database
Salvia amplexicaulis Lam.KNApSAcK Database
Salvia caespitosaLOTUS Database
Salvia cyanescensLOTUS Database
Salvia farinaceaLOTUS Database
Salvia glutinosaLOTUS Database
Salvia lanataLOTUS Database
Salvia montbretiiLOTUS Database
Salvia multicaulisLOTUS Database
Salvia nemorosaLOTUS Database
Salvia pomiferaLOTUS Database
Salvia rosmarinusLOTUS Database
Salvia sclareaLOTUS Database
Salvia tomentosaLOTUS Database
Salvia verticillataLOTUS Database
Sambucus chinensisLOTUS Database
Sambucus nigraLOTUS Database
Sapium ellipticumLOTUS Database
Sapium haematospermumLOTUS Database
Sarracenia flavaLOTUS Database
Saussurea medusaLOTUS Database
Saussurea priceiLOTUS Database
Saussurea superbaLOTUS Database
Scapholeberis mucronataLOTUS Database
Schinus terebinthusKNApSAcK Database
Semialarium mexicanumLOTUS Database
Senecio chionophilusKNApSAcK Database
Senecio racemosusLOTUS Database
Senecio superandinusLOTUS Database
Senecio viraviraKNApSAcK Database
Senna italicaLOTUS Database
Senna petersianaLOTUS Database
Senna siameaLOTUS Database
Senna villosaLOTUS Database
Sesamum indicumLOTUS Database
Shorea robustaLOTUS Database
Sideritis argosphacelus var. spicataKNApSAcK Database
Sideritis canariensisLOTUS Database
Sideritis candicansLOTUS Database
Sideritis candicans var.eriocephalaKNApSAcK Database
Sideritis dendro-chahorraLOTUS Database
Sideritis discolorKNApSAcK Database
Sideritis kueglerianaKNApSAcK Database
Sideritis lotsyiLOTUS Database
Sideritis lotsyi var. mascaensisKNApSAcK Database
Sideritis tauricaLOTUS Database
Sideritis tenoiKNApSAcK Database
Sinacalia tanguticaLOTUS Database
Siphoneugena densifloraLOTUS Database
Smyrnium olusatrumLOTUS Database
Solenostemma argelKNApSAcK Database
Solidago chilensisLOTUS Database
Sonchus arvensisKNApSAcK Database
Sonchus asperLOTUS Database
Sorbus aucupariaLOTUS Database
Sorbus decoraLOTUS Database
Sorghum bicolorLOTUS Database
Stereocaulon azoreumLOTUS Database
Stizolophus coronopifoliusLOTUS Database
Streptocaulon juventasLOTUS Database
Strychnos potatorumKNApSAcK Database
Strychnos spinosaLOTUS Database
Swertia corymbosaLOTUS Database
Symphoricarpos albusLOTUS Database
Symphyotrichum subulatumLOTUS Database
Tabebuia roseaLOTUS Database
Tabernaemontana catharinensisLOTUS Database
Tabernaemontana glandulosaLOTUS Database
Tabernaemontana laeta Mart.LOTUS Database
Tabernaemontana markgrafianaLOTUS Database
Tabernaemontana ventricosaLOTUS Database
Tanacetum argenteumLOTUS Database
Tanacetum densumLOTUS Database
Tanacetum vulgareLOTUS Database
Taraxacum japonicumLOTUS Database
Taraxacum officinaleLOTUS Database
Tecoma stansLOTUS Database
Terminalia brasiliensisPlant
Teucrium chamaedrysLOTUS Database
Teucrium divaricatumLOTUS Database
Teucrium heterophyllumLOTUS Database
Tevenotica persica-
Thevetia peruvianaKNApSAcK Database
Tilia tomentosaLOTUS Database
Toona ciliataLOTUS Database
Tovomita brasiliensisLOTUS Database
Trattinnickia asperaLOTUS Database
Trichodesma indicumLOTUS Database
Tripterygium wilfordiiLOTUS Database
Vaccinium myrtillusLOTUS Database
Vaccinium uliginosumLOTUS Database
Vepris punctataKNApSAcK Database
Vernonanthura squamulosaLOTUS Database
Vernonia incanaLOTUS Database
Viburnum furcatumLOTUS Database
Viburnum jucundumLOTUS Database
Viburnum opulusLOTUS Database
Viburnum wrightiiLOTUS Database
Vicoa indicaLOTUS Database
Vitis viniferaLOTUS Database
Volkameria inermisLOTUS Database
Zanthoxylum armatumKNApSAcK Database
Zea maysLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point186.00 °C. @  760.00 mm HgThe Good Scents Company Information System
Boiling Point493.76 °C. @  760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.0001 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP10.636 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP6.9ALOGPS
logP7.39ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)19.49ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity131.98 m³·mol⁻¹ChemAxon
Polarizability53.86 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00003737  
Chemspider ID65935  
KEGG Compound IDC08615  
BioCyc IDCPD-8250  
BiGG IDNot Available
Wikipedia LinkAmyrin  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID10213  
Good Scents IDrw1384271  
References
General References
  1. Siraj MA, Rahman MS, Tan GT, Seidel V: Molecular Docking and Molecular Dynamics Simulation Studies of Triterpenes from Vernonia patula with the Cannabinoid Type 1 Receptor. Int J Mol Sci. 2021 Mar 30;22(7). pii: ijms22073595. doi: 10.3390/ijms22073595. [PubMed:33808384  ] 
  2. Chung PY, Gan MY, Chin BY: Pentacyclic triterpenoids as antibiofilm agents against methicillin-resistant and biofilm-forming Staphylococcus aureus (MRSA). Curr Pharm Biotechnol. 2021 Aug 5. pii: CPB-EPUB-117113. doi: 10.2174/1389201022666210806092643. [PubMed:34365946  ] 
  3. Wu S, Zhang F, Xiong W, Molnar I, Liang J, Ji A, Wang C, Wang S, Liu Z, Wu R, Duan L: An Unexpected Oxidosqualene Cyclase Active Site Architecture in the Iris tectorum Multifunctional alpha-Amyrin Synthase. ACS Catal. 2020 Aug 21;10(16):9515-9520. doi: 10.1021/acscatal.0c03231. Epub 2020 Aug 4. [PubMed:34306805  ] 
  4. Zhou J, Hu T, Liu Y, Tu L, Song Y, Lu Y, Zhang Y, Tong Y, Zhao Y, Su P, Wu X, Huang L, Gao W: Cytochrome P450 catalyses the 29-carboxyl group formation of celastrol. Phytochemistry. 2021 Jul 15;190:112868. doi: 10.1016/j.phytochem.2021.112868. [PubMed:34273756  ] 
  5. Neto SF, Prada AL, Achod LDR, Torquato HFV, Lima CS, Paredes-Gamero EJ, Silva de Moraes MO, Lima ES, Sosa EH, de Souza TP, Amado JRR: alpha-amyrin-loaded nanocapsules produce selective cytotoxic activity in leukemic cells. Biomed Pharmacother. 2021 Jul;139:111656. doi: 10.1016/j.biopha.2021.111656. Epub 2021 May 8. [PubMed:34243603  ] 
  6. Sharonova N, Nikitin E, Terenzhev D, Lyubina A, Amerhanova S, Bushmeleva K, Rakhmaeva A, Fitsev I, Sinyashin K: Comparative Assessment of the Phytochemical Composition and Biological Activity of Extracts of Flowering Plants of Centaurea cyanus L., Centaurea jacea L. and Centaurea scabiosa L. Plants (Basel). 2021 Jun 23;10(7). pii: plants10071279. doi: 10.3390/plants10071279. [PubMed:34201790  ] 
  7. Ertas A, Firat M, Yener I, Akdeniz M, Yigitkan S, Bakir D, Cakir C, Abdullah Yilmaz M, Ozturk M, Kolak U: Phytochemical Fingerprints and Bioactivities of Ripe Disseminules (Fruit-Seeds) of Seventeen Gundelia (Kenger-Kereng Dikeni) Species from Anatolia with Chemometric Approach. Chem Biodivers. 2021 Aug;18(8):e2100207. doi: 10.1002/cbdv.202100207. Epub 2021 Jun 22. [PubMed:34096170  ] 
  8. Seethapathy GS, Wold CW, Ravikumar K, de Boer HJ, Wangensteen H: Ethnopharmacology, biological activities and chemical compounds of Canarium strictum: An important resin-yielding medicinal tree in India. Fitoterapia. 2021 Jul;152:104920. doi: 10.1016/j.fitote.2021.104920. Epub 2021 May 11. [PubMed:33984435  ] 
  9. da Cruz Albino R, Braz MM, Bizzo HR, Santana da Silva RV, Leitao SG, Ribeiro de Oliveira D: Amazonian medicinal smokes: Chemical analysis of Burseraceae pitch (breu) oleoresin smokes and insights into their use on headache. J Ethnopharmacol. 2021 Aug 10;276:114165. doi: 10.1016/j.jep.2021.114165. Epub 2021 Apr 28. [PubMed:33932517  ] 
  10. Vilkickyte G, Raudone L: Optimization, Validation and Application of HPLC-PDA Methods for Quantification of Triterpenoids in Vaccinium vitis-idaea L. Molecules. 2021 Mar 16;26(6). pii: molecules26061645. doi: 10.3390/molecules26061645. [PubMed:33809511  ] 
  11. Asteggiano A, Occhipinti A, Capuzzo A, Mecarelli E, Aigotti R, Medana C: Quali-Quantitative Characterization of Volatile and Non-Volatile Compounds in Protium heptaphyllum (Aubl.) Marchand Resin by GC-MS Validated Method, GC-FID and HPLC-HRMS(2). Molecules. 2021 Mar 7;26(5). pii: molecules26051447. doi: 10.3390/molecules26051447. [PubMed:33800018  ] 
  12. Zigolo MA, Goytia MR, Poma HR, Rajal VB, Irazusta VP: Virtual screening of plant-derived compounds against SARS-CoV-2 viral proteins using computational tools. Sci Total Environ. 2021 Aug 10;781:146400. doi: 10.1016/j.scitotenv.2021.146400.  Epub 2021 Mar 17. [PubMed:33794459  ] 
  13. Trivedi P, Nguyen N, Klavins L, Kviesis J, Heinonen E, Remes J, Jokipii-Lukkari S, Klavins M, Karppinen K, Jaakola L, Haggman H: Analysis of composition, morphology, and biosynthesis of cuticular wax in wild type bilberry (Vaccinium myrtillus L.) and its glossy mutant. Food Chem. 2021 Aug 30;354:129517. doi: 10.1016/j.foodchem.2021.129517. Epub 2021 Mar 9. [PubMed:33756336  ] 
  14. Giacoman-Martinez A, Alarcon-Aguilar FJ, Zamilpa A, Huang F, Romero-Nava R, Roman-Ramos R, Almanza-Perez JC: alpha-Amyrin induces GLUT4 translocation mediated by AMPK and PPARdelta/gamma in C2C12 myoblasts. Can J Physiol Pharmacol. 2021 Sep;99(9):935-942. doi: 10.1139/cjpp-2021-0027. Epub 2021 Feb 17. [PubMed:33596122  ] 
  15. Akhtar MF, Khan K, Saleem A, Baig MMFA, Rasul A, Abdel-Daim MM: Chemical characterization and anti-arthritic appraisal of Monotheca buxifolia methanolic extract in Complete Freund's Adjuvant-induced arthritis in Wistar rats. Inflammopharmacology. 2021 Apr;29(2):393-408. doi: 10.1007/s10787-020-00783-7. Epub 2021 Jan 2. [PubMed:33386491  ] 
  16. Toriumi, Y., et al. (2003). Toriumi, Y., et al, Chem. Pharm. Bull. 51, 89 (2003). Chem. Pharm. Bull..